ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate

C15H11N3O2 — CID 13037309

IUPACethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1cccc(C#N)c12
InChIInChI=1S/C15H11N3O2/c1-2-20-15(19)12-6-10-13(8-17-12)18-11-5-3-4-9(7-16)14(10)11/h3-6,8,18H,2H2,1H3
InChIKeyFBYCPOKTFVGCJS-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.76
Rot. Bonds2

About ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13037309) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13037309
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Nameethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1cccc(C#N)c12
InChIInChI=1S/C15H11N3O2/c1-2-20-15(19)12-6-10-13(8-17-12)18-11-5-3-4-9(7-16)14(10)11/h3-6,8,18H,2H2,1H3
InChIKeyFBYCPOKTFVGCJS-UHFFFAOYSA-N
XLogP2.76
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136243
ethyl 5-(1H-imidazol-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 70407125
ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037306
ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136265
ethyl 3-(hydroxymethyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
CID 12043936
ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136242
ethyl 5-methoxyisoquinoline-3-carboxylate
CID 131699571
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
ethyl 2-amino-6-cyanobenzoate
CID 91873808
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145
ethyl 8-cyano-4-(methylamino)quinoline-3-carboxylate
CID 53264523
ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037335

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13037309) is ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c(cn1)[nH]c1cccc(C#N)c12.
What is the InChIKey of ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FBYCPOKTFVGCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c1-2-20-15(19)12-6-10-13(8-17-12)18-11-5-3-4-9(7-16)14(10)11/h3-6,8,18H,2H2,1H3.
What are the key properties of ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 265.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13037309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).